YbTh(BOs)4

High-Entropy Materials HEA

MP-ID: mp-3252654 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

YbTh(BOs)4

MP-ID

mp-3252654

Elements

Sites

Density

13.5223

g/cm³

Volume

148.49

Å³

Cell a

6.7162

Cell b

5.9903

Cell c

5.5804

α Angle

70.86

β Angle

57.42

γ Angle

51.72

Space Group

F222

Point Group

222

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
18.87	4.7020	4.7	(1,0,0)
26.69	3.3395	4.4	(0,1,-1)
26.69	3.3395	4.4	(2,1,1)
31.69	2.8231	97.6	(1,1,-1)
32.45	2.7590	8.3	(1,0,-1)
33.63	2.6650	100.0	(1,1,2)
35.98	2.4963	2.6	(2,2,0)
40.14	2.2462	32.3	(2,0,2)
42.86	2.1102	46.8	(0,2,-1)
48.69	1.8701	12.6	(2,2,-1)
50.07	1.8219	2.9	(1,1,-2)
50.07	1.8219	2.9	(1,3,0)
50.66	1.8020	27.0	(2,0,-1)
52.54	1.7419	3.5	(3,0,1)
54.99	1.6697	2.0	(0,2,-2)
55.52	1.6552	13.3	(0,2,2)
57.16	1.6116	8.7	(1,2,-2)
58.93	1.5673	18.4	(3,0,0)
59.21	1.5606	8.5	(2,3,-1)
60.17	1.5380	15.8	(1,-1,3)
62.46	1.4869	8.1	(3,2,-1)
62.64	1.4830	1.8	(0,3,1)
63.69	1.4611	5.7	(2,1,-2)
65.02	1.4344	1.1	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.57588

eV/atom

Energy/atom

-35.70898

eV/atom

Energy above Hull

0.0103

eV/atom

Uncorrected Energy

-35.7090

eV/atom

Volume/atom

14.85

Å³

c/a Ratio

0.8309

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1936

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9232

J/mol·K

Ω Parameter

3.7475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.213%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3776

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252654

Reference Citation

The crystal structure and related material properties of YbTh(BOs)4 were obtained from the Materials Project database (MP-ID: mp-3252654, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_YbTh(BOs)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71620998
_cell_length_b   5.99032534
_cell_length_c   5.58037817
_cell_angle_alpha   70.86328685
_cell_angle_beta   57.41911973
_cell_angle_gamma   51.71759748
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbTh(BOs)4
_chemical_formula_sum   'Yb1 Th1 B4 Os4'
_cell_volume   148.49468378
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Yb  Yb0  1  0.00000000  0.00000000  0.00000000  1.0
  Th  Th1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.30911885  0.69088115  0.30911885  1.0
  B  B3  1  0.69088115  0.30911885  0.69088115  1.0
  B  B4  1  0.56779994  0.93220006  0.56779994  1.0
  B  B5  1  0.93220006  0.56779994  0.93220006  1.0
  Os  Os6  1  0.63679422  0.63679422  0.36320578  1.0
  Os  Os7  1  0.36320578  0.36320578  0.63679422  1.0
  Os  Os8  1  0.61101898  0.61101898  0.88898102  1.0
  Os  Os9  1  0.88898102  0.88898102  0.61101898  1.0

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